Structure of PDB 4bk3 Chain A Binding Site BS01

Receptor Information
>4bk3 Chain A (length=395) Species: 101510 (Rhodococcus jostii RHA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLQDARIIIAGGGIGGAANALALAQKGANVTLFERASEFGEVGAGLQVGP
HGARILDSWGVLDDVLSRAFLPKNIVFRDAITAEVLTKIDLGSEFRGRYG
GPFFVTHRSDLHATLVDAARAAGAELHTGVTVTDVITEGDKAIVSTDDGR
THEADIALGMDGLKSRLREKISGDEPVSSGYAAYRGTTPYRDVELDEDIE
DVVGYIGPRCHFIQYPLRGGEMLNQVAVFESPGFKNGIENWGGPEELEQA
YAHCHENVRRGIDYLWKDRWWPMYDREPIENWVDGRMILLGDAAHPPLQY
LASGAVMAIEDAKCLADYAAEDFSTGGNSAWPQILKEVNTERAPRCNRIL
TTGRMWGELWHLDGTARIARNELFRTRDTSSYKYTDWLWGYSSDR
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4bk3 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4bk3 Crystal Structure of 3-Hydroxybenzoate 6-Hydroxylase Uncovers Lipid-Assisted Flavoprotein Strategy for Regioselective Aromatic Hydroxylation
Resolution1.78 Å
Binding residue
(original residue number in PDB)		G13 G15 G17 E36 R37 L48 Q49 R110 T133 V134 D163 G164 R187 G293 D294 Q301 A304 S305 G306 A307 V308
Binding residue
(residue number reindexed from 1)		G11 G13 G15 E34 R35 L46 Q47 R108 T131 V132 D161 G162 R185 G291 D292 Q299 A302 S303 G304 A305 V306
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.1: salicylate 1-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0018658 salicylate 1-monooxygenase activity
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:4bk3, PDBe:4bk3, PDBj:4bk3
PDBsum4bk3
PubMed23864660
UniProtQ0SFK6

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